Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Liquid-liquid equilibria of {n-heptane + toluene + aniline} ternary system: Experimental data and correlation

Merzougui, A., Hasseine, A., Layadhi, D.
Fluid Phase Equilib. 2011, 308, 1-2, 142-146
ABSTRACT
Liquid-liquid equilibrium (LLE) data of ternary system (n-heptane + toluene + aniline) at 20 C is experimentally investigated in the present work. The reliability of this data was ascertained from Othmer-Tobias plots. For the simulation procedure, we have utilized the NRTL and UNIQUAC activity coefficient models for the prediction of the liquid-liquid equilibrium of this system, the new interaction energy parameters for these models were determined. Recently, several optimization methods such as Nelder-Mead algorithm (NMA) and genetic algorithm (GA) have evolved as alternative and reliable strategies for solving global optimization problems including parameter estimation in thermodynamic models. However, these methods have been applied and compared with respect to other tools strategies such as ASPEN PLUS, HYSYS and CHEMCAD simulators in the context of parameter estimation for LLE data modeling. In conclusion, the obtained results of the prediction of liquid-liquid equilibrium are compared with the experimental values. These results were obtained to justify that the process of optimization recommended is very practical to estimate the interaction parameters of this ternary system.
Compounds
# Formula Name
1 C7H16 heptane
2 C7H8 toluene
3 C6H7N aniline
Datasets
The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type Compound-# Property Variable Constraint Phase Method #Points
  • POMD
  • 3
  • 2
  • 1
  • Mole fraction - 3 ; Liquid mixture 2
  • Mole fraction - 1 ; Liquid mixture 1
  • Mole fraction - 3 ; Liquid mixture 1
  • Mole fraction - 1; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Acid Titration of Aniline and use of Refractive Index
  • Acid Titration of Aniline and use of Refractive Index
  • Acid Titration of Aniline and use of Refractive Index
  • 6